NMPC 142-2-(3-acetoxy-4, 4,14-trimethyl andros-8-en-17-yl) propanoate (631957)
 OpenBabel01112401333D

 73 76  0  0  1  0  0  0  0  0999 V2000
    2.8641    9.3785    3.1820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349   -0.2368   -0.9724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027    0.9381    0.9453 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3559    9.4718    5.3589 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503    2.3570   -0.4986 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8530    3.5806   -1.5364 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2924    6.0982    0.3738 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6746    1.9514   -0.3669 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6611    4.8041   -1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917    7.2704    0.0692 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4514    4.8257    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6625    3.8654   -1.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052    2.7899    0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998    2.4805   -1.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3453    8.6690    0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    3.6357    0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6097    6.0010   -2.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0276    7.3505   -1.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7939    6.2073    1.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7762    1.2233   -0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3884    3.2290   -2.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3743    8.7497    1.9612 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0811    0.5204    0.0271 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3262    7.5839    2.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5518    5.9347   -0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6593    9.8440   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850    8.9857    1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5905    0.1200    1.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6135    0.4354    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    8.8201    4.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8994    7.4165    4.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1173    2.5866    0.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491    6.8703    0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9128    4.3631   -2.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473    4.4963   -0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5130    3.3708    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4688    1.9140    1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0316    1.8563   -2.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3893    2.5474   -1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4492    3.0486    0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856    3.9357    1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2476    5.7948   -2.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5929    6.1200   -2.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114    7.7222   -1.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    8.0562   -1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6108    5.4920    2.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0107    5.9170    2.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004    1.5914   -1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318    0.4004   -0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4466    0.7916   -1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938    3.9950   -3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4822    3.1749   -2.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9868    2.2937   -3.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0770    9.5394    1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992   -0.2115   -0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6611    7.5785    3.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2324    7.7674    1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1502    5.0810   -0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3219    5.6923   -1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2005    6.8118   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896    9.9664   -0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6831   10.7993    0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235    9.7105   -0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4754    8.1996    1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8172    9.9316    1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2052    9.0551    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7551    0.9271    2.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1260   -0.7596    1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4738   -0.1249    1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952   -0.5751   -1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5331    7.1269    3.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6824    6.7380    4.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    7.3318    4.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
631957

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
825

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAEDAAAAAGgAACAAADxSggAICCAAABgCIAgDQCAAAAAAgAAAACAEAAAgAABIAAAACQAAEgAAIAAOIyPCPgAAAAAAAAABAAAYAADAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3-acetoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)propanoic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1<I>H</I>-cyclopenta[a]phenanthren-17-yl)propanoic acid

>  <PUBCHEM_IUPAC_NAME>
2-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)propanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-acetoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)propionic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H42O4/c1-16(23(29)30)18-10-14-27(7)20-8-9-21-24(3,4)22(31-17(2)28)12-13-25(21,5)19(20)11-15-26(18,27)6/h16,18,21-22H,8-15H2,1-7H3,(H,29,30)

>  <PUBCHEM_IUPAC_INCHIKEY>
HVIBGCANOBQDPU-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
6.3

>  <PUBCHEM_EXACT_MASS>
430.30830982

>  <PUBCHEM_MOLECULAR_FORMULA>
C27H42O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
430.6

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
63.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.30830982

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
31

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
22  1  3
10  18  3
23  28  3
5  20  3
6  21  3
7  25  3
8  14  3

$$$$
